On Tue, 2014-03-11 at 06:54 -0600, Daniel Roe wrote:
> Hi,
>
> On Tuesday, March 11, 2014, Jason Swails <jason.swails.gmail.com> wrote:
> >
> > In this case, the only available option to fix your topology file is to
> > use ParmEd. Since your solvent is not
>
>
> Actually you could also use the 'solvent' command in cpptraj to define your
> solvent followed by the 'parmwrite' command to write the correct topology.
Gah, of course. cpptraj ignores the bad info but will still write the
topology file with the correct information. Easy to make mistakes like
this when your train of thought is going the wrong way.
All the best,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Mar 11 2014 - 07:00:02 PDT
